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MMsINC code: MMs01528496

Type: Neutral
Formula: C₁₃H₁₈ClNO

SMILES:

ClC(C(=O)Nc1ccc(cc1)C(C)(C)C)C

InChI:

InChI=1/C13H18ClNO/c1-9(14)12(16)15-11-7-5-10(6-8-11)13(2,3)4/h5-9H,1-4H3,(H,15,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6835 kcal/mol

Physical Properties
Molecular Weight: 239.746 g/mol	logS: -4.69904	SlogP: 3.9698	Reactive groups: 0

Topological Properties
Globularity: 0.0766956	Sterimol/B1: 2.70107	Sterimol/B2: 3.19679	Sterimol/B3: 4.43909
Sterimol/B4: 4.73357	Sterimol/L: 14.4068

Surface and Volume Properties
Accessible surface: 474.063	Positive charged surface: 269.198	Negative charged surface: 204.865	Volume: 241
Hydrophobic surface: 301.224	Hydrophilic surface: 172.839

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.